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All results from a given calculation for SeCl2 (Selenium Dichloride)

using model chemistry: CISD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/cc-pVDZ
 hartrees
Energy at 0K-3319.183921
Energy at 298.15K 
HF Energy-3318.808937
Nuclear repulsion energy327.223079
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CISD/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 433 399 11.58      
2 A1 167 154 1.14      
3 B2 420 387 47.72      

Unscaled Zero Point Vibrational Energy (zpe) 509.7 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 469.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CISD/cc-pVDZ
ABC
0.23404 0.08632 0.06306

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.695
Cl2 0.000 1.671 -0.695
Cl3 0.000 -1.671 -0.695

Atom - Atom Distances (Å)
  Se1 Cl2 Cl3
Se12.17342.1734
Cl22.17343.3421
Cl32.17343.3421

picture of Selenium Dichloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Se1 Cl3 100.505
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability